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Receptor
PDB id Resolution Class Description Source Keywords
2GSQ 2.2 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE FROM SQUID DIGESTIVE GLAND COMPLEX (3-IODOBENZYL)GLUTATHIONE OMMASTREPHES SLOANI SQUID DIGESTIVE GLAND SIGMA CLASS TRANSFERASE
Ref.: LOCATION OF A POTENTIAL TRANSPORT BINDING SITE IN A CLASS GLUTATHIONE TRANSFERASE BY X-RAY CRYSTALLOGRA PROC.NATL.ACAD.SCI.USA V. 93 8208 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GBI A:203;
A:204;
Valid;
Valid;
none;
none;
submit data
523.343 C17 H22 I N3 O6 S c1cc(...
SO4 A:300;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GSQ 2.2 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE FROM SQUID DIGESTIVE GLAND COMPLEX (3-IODOBENZYL)GLUTATHIONE OMMASTREPHES SLOANI SQUID DIGESTIVE GLAND SIGMA CLASS TRANSFERASE
Ref.: LOCATION OF A POTENTIAL TRANSPORT BINDING SITE IN A CLASS GLUTATHIONE TRANSFERASE BY X-RAY CRYSTALLOGRA PROC.NATL.ACAD.SCI.USA V. 93 8208 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 2GSQ - GBI C17 H22 I N3 O6 S c1cc(cc(c1....
2 1GSQ - GDN C16 H19 N5 O10 S c1cc(c(cc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 2GSQ - GBI C17 H22 I N3 O6 S c1cc(cc(c1....
2 1GSQ - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1M0U - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2ON5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
6 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 2GSQ - GBI C17 H22 I N3 O6 S c1cc(cc(c1....
10 1GSQ - GDN C16 H19 N5 O10 S c1cc(c(cc1....
11 5H5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 5YWX Kd = 0.14 nM 93C C20 H17 N5 O2 c1ccnc(c1)....
13 2VD1 ic50 = 0.138 uM D28 C17 H13 F N2 O3 S Cc1cc(ccc1....
14 4EC0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 5AIX Kd = 0.17 uM KRX C20 H22 F3 N3 O2 COc1cccc(c....
16 2CVD Kd = 0.8 uM HQL C22 H27 N5 O c1ccc(cc1)....
17 3VI7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 4EDY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 4EE0 - GSF C10 H17 N3 O8 S C(CC(=O)N[....
20 5AIS Kd = 0.57 uM CWC C19 H22 N4 O CN(C)CCCC(....
21 2VCX ic50 = 0.021 uM D26 C12 H9 N3 S c1ccc(cc1)....
22 3VI5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
23 5AIV Kd = 0.65 uM M1W C15 H16 N4 O3 COCCCNC(=O....
24 1V40 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
25 1IYI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
26 2VCW ic50 = 890 uM ZZA C10 H8 N2 O2 c1ccc(cc1)....
27 2VCZ - VC3 C9 H7 N3 O2 c1cc(ccc1c....
28 4EDZ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 3EE2 ic50 ~ 65 uM NZO C14 H11 N3 O3 S COC(=O)Nc1....
30 1IYH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 2VD0 ic50 = 11.6 uM D27 C18 H17 N O5 COc1ccc(cc....
32 2VCQ ic50 = 0.92 uM D25 C12 H9 N3 O c1ccc(cc1)....
33 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
34 1ZL9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
35 3W8S - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 1PD2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GBI; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 GBI 1 1
2 GSB 0.714286 0.888889
3 GTB 0.650602 0.683333
4 AHE 0.586667 0.787234
5 GDS 0.581081 0.705882
6 GSM 0.573333 0.770833
7 GSO 0.564706 0.869565
8 GS8 0.56 0.679245
9 HGD 0.538462 0.705882
10 0HG 0.528736 0.93617
11 GVX 0.521277 0.78
12 48T 0.510638 0.816327
13 TGG 0.506024 0.75
14 GIP 0.505376 0.733333
15 1R4 0.505376 0.672131
16 0HH 0.5 0.698113
17 GDN 0.489362 0.606061
18 GSH 0.486842 0.782609
19 LZ6 0.485149 0.777778
20 GBP 0.484211 0.704918
21 GPR 0.484211 0.740741
22 GPS 0.484211 0.740741
23 VWW 0.483516 0.808511
24 ABY 0.477778 0.788462
25 GSF 0.475 0.6
26 GNB 0.464646 0.625
27 BWS 0.435897 0.723404
28 BOB 0.428571 0.642857
29 GBX 0.426087 0.714286
30 TS4 0.40625 0.685185
31 GAZ 0.403846 0.701754
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GSQ; Ligand: GBI; Similar sites found with APoc: 30
This union binding pocket(no: 1) in the query (biounit: 2gsq.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5KQA GSH None
2 2JAC GSH None
3 2YCD GTB None
4 4TR1 GSH None
5 4F0B GDS 2.9703
6 1K0D GSH 4.9505
7 5F06 GSH 4.9505
8 3GX0 GDS 5.44554
9 3N5O GSH 5.94059
10 3RHC GSH 6.19469
11 6F68 4EU 7.92079
12 6F68 GSH 7.92079
13 5J3R GSH 8.91089
14 4XT0 GSH 9.90099
15 3C8E GSH 10.396
16 5FHI GSH 10.6557
17 3WD6 GSH 12.8713
18 5F05 GSH 12.8713
19 3L4N GSH 14.1732
20 4ZB6 GDS 17.3267
21 4ZBA GDS 17.8218
22 4G10 GSH 18.3168
23 6GCB GSH 18.3168
24 4ZB8 GDS 18.3168
25 4AGS GSH 23.7624
26 4PNG GSF 32.6733
27 3WYW GSH 35.1485
28 5ECP GSH 38.1188
29 5GZZ GSH 40.367
30 3ISO GSH 42.5743
Pocket No.: 2; Query (leader) PDB : 2GSQ; Ligand: GBI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2gsq.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2GSQ; Ligand: GBI; Similar sites found with APoc: 31
This union binding pocket(no: 3) in the query (biounit: 2gsq.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4UCC ZKW 1.9802
3 1NF8 BOG 2.47525
4 5C1M OLC 2.9703
5 5I8F ML1 3.0303
6 1DTL BEP 3.72671
7 5LWY OLB 4.20168
8 5LX9 OLB 4.22535
9 1TV5 N8E 4.45545
10 3TDC 0EU 4.45545
11 1FX8 BOG 4.45545
12 5OCA 9QZ 4.45545
13 2O1V ADP 4.9505
14 1R6N 434 5.21327
15 6B21 C9V 5.44554
16 4WGF HX2 6.43564
17 4DE3 DN8 6.93069
18 3RS8 ALA TRP LEU PHE GLU ALA 7.42574
19 3SQP 3J8 7.42574
20 1HBK MYR 7.86517
21 5WKC PXD 7.92079
22 1JGS SAL 8.69565
23 3E70 GDP 9.40594
24 2BCG GER 13.8614
25 3SHZ 5CO 15.8416
26 5Z84 CHD 16.3366
27 5ZCO CHD 16.3366
28 1GJW GLC 17.3267
29 2WR1 NAG 21.7822
30 5IUY BOG 21.7822
31 4F4S EFO 23.6842
Pocket No.: 4; Query (leader) PDB : 2GSQ; Ligand: GBI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2gsq.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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